Conical intersections in solution : non-equilibrium versus equilibrium solvation
作者： Riccardo Spezia , Irene Burghardt , James T. Hynes
DOI: 10.1080/00268970500417895
关键词: Excited state 、 Atomic physics 、 Conical intersection 、 Surface hopping 、 Charge density 、 Field (physics) 、 Polarization (waves) 、 Chemistry 、 Solvation 、 Conical surface
摘要: In this contribution we discuss some dynamical properties of a recently proposed protonated Schiff base model to study the solvation effect on conical intersection (CI) dynamics [I. Burghardt, L. S. Cederbaum, and J. T. Hynes, Faraday Discuss. 127, 395 (2004)]. We consider two regimes: equilibrium non-equilibrium. first regime, solvent instantaneously equilibrates evolving solute charge distribution, an assumption many schemes for quantum chemical calculations in solution. second appropriate describing actual dynamics, account is taken (inertial) electrical polarization field. both excited electronic state non-adiabatic transitions CI region leading from ground state, calculated via surface hopping method, are found differ significantly those which follow characterization. Nonetheless, e...
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